MMsINC Database Search


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MMsINC code: MMs01324191

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

o1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C20H23NO7/c1-20(2,3)17(22)11-28-19(24)12-9-15(25-4)16(26-5)10-13(12)21-18(23)14-7-6-8-27-14/h6-10H,11H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.803 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -4.53295	SlogP: 3.3211	Reactive groups: 1

Topological Properties
Globularity: 0.0382794	Sterimol/B1: 3.47073	Sterimol/B2: 3.76162	Sterimol/B3: 6.94563
Sterimol/B4: 8.08412	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 673.35	Positive charged surface: 456.247	Negative charged surface: 217.103	Volume: 363.25
Hydrophobic surface: 511.695	Hydrophilic surface: 161.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.